4IUW
 
 | | Crystal structure of PEPO from Lactobacillus rhamnosis HN001 (DR20) | | Descriptor: | CARBONATE ION, CITRIC ACID, Neutral endopeptidase, ... | | Authors: | Anderson, B.F, Knapp, K.M, Holland, R, Norris, G.E, Christensson, C, Bratt, H, Collins, L.J, Coolbear, T, Lubbers, M.W, Toole, P.W.O, Reid, J.R, Jameson, G.B. | | Deposit date: | 2013-01-21 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of PEPO from Lactobacillus rhamnosis HN001 (DR20)
TO BE PUBLISHED
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4J8M
 | | Aurora A in complex with CD532 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea, Aurora kinase A, ... | | Authors: | Meyerowitz, J.G, Gustafson, W.C, Shokat, K.M, Weiss, W.A. | | Deposit date: | 2013-02-14 | | Release date: | 2014-09-10 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Drugging MYCN through an Allosteric Transition in Aurora Kinase A.
Cancer Cell, 26, 2014
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4KHR
 | | HCV NS5B GT1A C316Y with GSK5852 | | Descriptor: | NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-05-01 | | Release date: | 2013-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KEB
 | | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-25 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KRP
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4KFJ
 | | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, CHLORIDE ION, Dihydrofolate reductase, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-26 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KKO
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor | | Descriptor: | 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-05-06 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Bioorg.Med.Chem.Lett., 23, 2013
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4KRO
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4L3X
 | | Nitrite complex of TvNiR, first middle dose data set | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Eight-heme nitrite reductase, ... | | Authors: | Trofimov, A.A, Polyakov, K.M, Lazarenko, V.A, Popov, A.N, Tikhonova, T.V, Tikhonov, A.V, Popov, V.O. | | Deposit date: | 2013-06-07 | | Release date: | 2014-06-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Investigation of the X-ray-induced nitrite reduction catalysed by cytochrome c nitrite reductase from the bacterium Thioalkalivibrio nitratireducens
To be Published
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4LD0
 | | T. thermophilus RuvC in complex with Holliday junction substrate | | Descriptor: | Crossover junction endodeoxyribonuclease RuvC, DNA 11-MER, DNA 13-MER, ... | | Authors: | Gorecka, K.M, Komorowska, W, Nowotny, M. | | Deposit date: | 2013-06-24 | | Release date: | 2013-09-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.75 Å) | | Cite: | Crystal structure of RuvC resolvase in complex with Holliday junction substrate.
Nucleic Acids Res., 41, 2013
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4KB7
 | | HCV NS5B GT1B N316Y with CMPD 32 | | Descriptor: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-23 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4LBP
 | | 5-chloro-2-hydroxyhydroquinone dehydrochlorinase (TftG) from Burkholderia phenoliruptrix AC1100: Complex with 2,5-dihydroxybenzoquinone | | Descriptor: | 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione, 5-chloro-2-hydroxyhydroquinone dehydrochlorinase (TftG) | | Authors: | Hayes, R.P, Lewis, K.M, Xun, L, Kang, C. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-28 | | Last modified: | 2013-10-23 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Catalytic Mechanism of 5-Chlorohydroxyhydroquinone Dehydrochlorinase from the YCII Superfamily of Largely Unknown Function.
J.Biol.Chem., 288, 2013
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4JHU
 | | T2-depleted laccase from Coriolopsis caperata soaked with CuCl | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, LACCASE, ... | | Authors: | Polyakov, K.M, Fedorova, T.V, Glazunova, O.A, Kurzeev, S.A, Maloshenok, L.G, Koroleva, O.A. | | Deposit date: | 2013-03-05 | | Release date: | 2014-04-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Elucidation of the crystal structure of Coriolopsis caperata laccase: restoration of the structure and activity of the native enzyme from the T2-depleted form by copper ions.
Acta Crystallogr.,Sect.D, 71, 2015
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4JWX
 | | GluN2A ligand-binding core in complex with propyl-NHP5G | | Descriptor: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid, GluN2A | | Authors: | Hansen, K.B, Tajima, N, Risgaard, R, Perszyk, R.E, Jorgensen, L, Vance, K.M, Ogden, K.K, Clausen, R.P, Furukawa, H, Traynelis, S.F. | | Deposit date: | 2013-03-27 | | Release date: | 2013-05-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural determinants of agonist efficacy at the glutamate binding site of N-methyl-d-aspartate receptors.
Mol.Pharmacol., 84, 2013
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4L3Z
 | | Nitrite complex of TvNiR, second middle dose data set | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Eight-heme nitrite reductase, ... | | Authors: | Trofimov, A.A, Polyakov, K.M, Lazarenko, V.A, Popov, A.N, Tikhonova, T.V, Tikhonov, A.V, Popov, V.O. | | Deposit date: | 2013-06-07 | | Release date: | 2014-06-11 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Investigation of the X-ray-induced nitrite reduction catalysed by cytochrome c nitrite reductase from the bacterium Thioalkalivibrio nitratireducens
To be Published
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4L8G
 | | Crystal Structure of K-Ras G12C, GDP-bound | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-06-17 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.521 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4KXY
 | | Human transketolase in complex with ThDP analogue (R)-2-(1,2-dihydroxyethyl)-3-deaza-ThDP | | Descriptor: | 1,2-ETHANEDIOL, 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate, CALCIUM ION, ... | | Authors: | Neumann, P, Luedtke, S, Erixon, K.M, Leeper, F, Kluger, R, Ficner, R, Tittmann, K. | | Deposit date: | 2013-05-28 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate.
Nat Chem, 5, 2013
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4L38
 | | Nitrite complex of TvNiR, low dose data set | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Eight-heme nitrite reductase, ... | | Authors: | Trofimov, A.A, Polyakov, K.M, Lazarenko, V.A, Popov, A.N, Tikhonova, T.V, Tikhonov, A.V, Popov, V.O. | | Deposit date: | 2013-06-05 | | Release date: | 2014-07-16 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Investigation of the X-ray-induced nitrite reduction catalysed by cytochrome c nitrite reductase from the bacterium Thioalkalivibrio nitratireducens
To be Published
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4JWY
 | | GluN2D ligand-binding core in complex with propyl-NHP5G | | Descriptor: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid, Glutamate receptor ionotropic, NMDA 2D | | Authors: | Hansen, K.B, Tajima, N, Risgaard, R, Perszyk, R.E, Jorgensen, L, Vance, K.M, Ogden, K.K, Clausen, R.P, Furukawa, H, Traynelis, S.F. | | Deposit date: | 2013-03-27 | | Release date: | 2013-05-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural determinants of agonist efficacy at the glutamate binding site of N-methyl-d-aspartate receptors.
Mol.Pharmacol., 84, 2013
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4J8N
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4JHV
 | | T2-depleted laccase from Coriolopsis caperata | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, COPPER (II) ION, ... | | Authors: | Polyakov, K.M, Fedorova, T.V, Glazunova, O.A, Kurzeev, S.A, Maloshenok, L.G, Lamzin, V.S, Koroleva, O.V. | | Deposit date: | 2013-03-05 | | Release date: | 2014-04-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Elucidation of the crystal structure of Coriolopsis caperata laccase: restoration of the structure and activity of the native enzyme from the T2-depleted form by copper ions.
Acta Crystallogr.,Sect.D, 71, 2015
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4L3Y
 | | Nitrite complex of TvNiR, high dose data set (NO complex) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Eight-heme nitrite reductase, ... | | Authors: | Trofimov, A.A, Polyakov, K.M, Lazarenko, V.A, Popov, A.N, Tikhonova, T.V, Tikhonov, A.V, Popov, V.O. | | Deposit date: | 2013-06-07 | | Release date: | 2014-06-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Investigation of the X-ray-induced nitrite reduction catalysed by cytochrome c nitrite reductase from the bacterium Thioalkalivibrio nitratireducens
To be Published
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4L9W
 | | Crystal Structure of H-Ras G12C, GMPPNP-bound | | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-06-18 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LBI
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4KKP
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